tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate

C25H49NO3 — CID 10835463

IUPACtert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate
SMILESCCCCCCCCCCCCCC/C=C\CC[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(22-27)26-24(28)29-25(2,3)4/h18-19,23,27H,5-17,20-22H2,1-4H3,(H,26,28)/b19-18-/t23-/m0/s1
InChIKeyKTXQPOYDMQGGBY-HYFYUXENSA-N
MW411.67 g/mol
LogP7.30
Rot. Bonds18

About tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate

tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate (PubChem CID 10835463) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate
PubChem CID10835463
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Nametert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate
SMILESCCCCCCCCCCCCCC/C=C\CC[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(22-27)26-24(28)29-25(2,3)4/h18-19,23,27H,5-17,20-22H2,1-4H3,(H,26,28)/b19-18-/t23-/m0/s1
InChIKeyKTXQPOYDMQGGBY-HYFYUXENSA-N
XLogP7.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(1-hydroxyhex-4-en-2-yl)carbamate
CID 75431956
N-Boc-erythro-sphingosine
CID 4131037
N-Boc sphingosine
CID 10949378
tert-butyl N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate
CID 12993000
tert-butyl (2S,3S,E)-3-hydroxyoctadec-4-en-2-ylcarbamate
CID 71733488
tert-butyl N-[(E,3S,4R)-3,8-dihydroxyoct-5-en-4-yl]carbamate
CID 11184515
tert-butyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]carbamate
CID 25137290
tert-butyl N-[(1S,2R)-2-hydroxycyclohex-3-en-1-yl]carbamate
CID 131070621
t-Butyl ((2s,3s,e)-3-hydroxyheptadec-4-en-2-yl)-carbamate
CID 171905975
t-Butyl ((2s,3s,e)-3-hydroxyicos-4-en-2-yl)carbamate
CID 171905986
tert-butyl N-[(E,2S)-8-fluoro-1-hydroxynon-7-en-2-yl]carbamate
CID 102215825
tert-butyl N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate
CID 6379573

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate (CID 10835463) is tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate is CCCCCCCCCCCCCC/C=C\CC[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate?
The InChIKey is KTXQPOYDMQGGBY-HYFYUXENSA-N. The full InChI is InChI=1S/C25H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(22-27)26-24(28)29-25(2,3)4/h18-19,23,27H,5-17,20-22H2,1-4H3,(H,26,28)/b19-18-/t23-/m0/s1.
What are the key properties of tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate?
tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate has a molecular weight of 411.67 g/mol, XLogP of 7.30, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,2S)-1-hydroxyicos-5-en-2-yl]carbamate is sourced from PubChem (CID 10835463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).